mcpy: a python package designed to run atomistic Monte Carlo simulations

GPU-native moves, NVT replica exchange, and key correctness fixes to the replica-exchange and Alchemi paths.

Added

• DomeCell — hemispherical insertion region for supported nanoparticles, with a dome-region GCMC example.
• AlchemiBrownianMove — GPU-native Langevin Brownian move (NVIDIA Alchemi backend).
• NVT replica exchange — CanonicalEnsemble now plugs into ReplicaExchange via get_state/set_state; teardown is chemical-potential-optional.
• Compound perturbation moves — n_swaps / n_steps trial moves per step.
• Basin-hopping — minima trajectory output for basin-hopping-style sampling.
• plot_phase_diagram — build phase diagrams from multiple trajectories.

Changed

• CanonicalEnsemble now runs through the mcpy MoveSelector (legacy multi-mutation loop removed); NVT move statistics logged via the public move_selector. Existing CanonicalEnsemble usage stays compatible.

Fixed

• Replica-exchange swap acceptance now compares the grand potential for grand-canonical replicas — the correct GCMC parallel-tempering criterion.
• BatchedReplicaExchange now performs n_moves trial moves per step.
• AlchemiFCalculator honors FixAtoms constraints during relaxation.

Docs

• JOSS paper draft (on the paper branch), cluster Alchemi tutorial, phase-diagram and DomeCell docs, supported-NP and batched RE-GCMC examples.

Full changelog: https://github.com/farrisric/mcpy/compare/v1.0.0...v1.1.0